# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Nd
_database_code_depnum_ccdc_archive 'CCDC 2271676'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;

_manchester_internal_diff_code   adpm387
_manchester_internal_coll_client FO/JJL/DPM
_manchester_internal_coll_date   26/10/2016
_manchester_internal_process_date 26/10/2016
_manchester_internal_process_user FO
_manchester_internal_solution_date 26/10/2016
_manchester_internal_solution_user FO
_manchester_internal_refinement_date 24/08/20
_manchester_internal_refinement_user FO/PJC
_manchester_internal_validation_date 24/08/20
_manchester_internal_validation_user FO/PJC
_manchester_internal_archive_date 22/06/2023
_manchester_internal_archive_user FO

_vrf_PLAT910_1-Nd                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Missing reflections at low angle are most likely obscured by
the beam stop.
;

_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
david.mills@manchester.ac.uk
fabrizio.ortu@leicester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        Nd(Cptt)3
_chemical_formula_moiety         'C39 H63 Nd'
_chemical_formula_sum            'C39 H63 Nd'
_chemical_formula_weight         676.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7938(3)
_cell_length_b                   19.4422(5)
_cell_length_c                   17.8596(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.394(3)
_cell_angle_gamma                90
_cell_volume                     3630.28(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6725
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4140
_cell_measurement_theta_min      3.6830
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 14 1 0.1438
1 -21 15 0.1539
-1 21 -15 0.1721
-8 12 -15 0.2040
-9 -22 8 0.1481
4 -26 -3 0.0921
0 -27 -5 0.1049
-12 14 -5 0.2141
8 18 9 0.1420
0 27 6 0.1360
-4 27 3 0.1592
13 -5 -18 0.0965
1 -7 -24 0.1417
-1 7 24 0.1519
14 -3 -13 0.1092
-12 -14 11 0.1660
0 13 -22 0.1627
12 14 -12 0.1209
3 27 -2 0.1252
-1 27 -4 0.1495
-7 9 23 0.1618
-15 5 10 0.1971
0 -8 24 0.1637
-12 -11 16 0.1680

_exptl_crystal_recrystallization_method 'crystallised from hexane at -30 deg'
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.243
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18314
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.192
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  91.00   1.00    1.00    --   18.86  37.00  30.00   93
  2  ω     33.00  82.00   1.00    1.00    --   18.86  37.00 120.00   49
  3  ω     34.00  60.00   1.00    1.00    --   18.86 -99.00   0.00   26
  4  ω    -20.00  61.00   1.00    1.00    --   18.86 -99.00 -90.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6434
_reflns_number_total             8287
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+1.9467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C28(H28), C30(H30),
 C31(H31)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.82625(2) 0.21378(2) 0.92908(2) 0.01903(7) Uani 1 1 d . . . . .
C1 C 0.6156(3) 0.1540(2) 0.8144(2) 0.0247(9) Uani 1 1 d . . . . .
C2 C 0.7200(4) 0.1148(2) 0.8067(2) 0.0257(9) Uani 1 1 d . . . . .
H2 H 0.730636 0.067236 0.818768 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8068(4) 0.1544(2) 0.7789(2) 0.0253(9) Uani 1 1 d . . . . .
C4 C 0.7572(4) 0.2227(2) 0.7719(2) 0.0264(9) Uani 1 1 d . . . . .
H4 H 0.796169 0.261719 0.755149 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6403(4) 0.2226(2) 0.7939(2) 0.0281(9) Uani 1 1 d . . . . .
H5 H 0.587429 0.261502 0.794918 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4852(4) 0.1249(2) 0.8172(2) 0.0293(10) Uani 1 1 d . . . . .
C7 C 0.4043(4) 0.1767(3) 0.8496(3) 0.0485(13) Uani 1 1 d . . . . .
H7A H 0.443528 0.184366 0.904622 0.073 Uiso 1 1 calc R U . . .
H7B H 0.317689 0.158473 0.843193 0.073 Uiso 1 1 calc R U . . .
H7C H 0.400255 0.220359 0.821620 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4951(4) 0.0599(3) 0.8655(3) 0.0499(14) Uani 1 1 d . . . . .
H8A H 0.544510 0.025192 0.845484 0.075 Uiso 1 1 calc R U . . .
H8B H 0.409162 0.042065 0.862753 0.075 Uiso 1 1 calc R U . . .
H8C H 0.538082 0.070368 0.919327 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4156(4) 0.1082(3) 0.7341(3) 0.0531(15) Uani 1 1 d . . . . .
H9A H 0.407622 0.150054 0.702695 0.080 Uiso 1 1 calc R U . . .
H9B H 0.330272 0.090228 0.732756 0.080 Uiso 1 1 calc R U . . .
H9C H 0.464182 0.073594 0.713423 0.080 Uiso 1 1 calc R U . . .
C10 C 0.9068(4) 0.1265(2) 0.7387(2) 0.0295(10) Uani 1 1 d . . . . .
C11 C 0.9696(5) 0.0609(3) 0.7758(3) 0.0510(14) Uani 1 1 d . . . . .
H11A H 1.020911 0.071002 0.828060 0.076 Uiso 1 1 calc R U . . .
H11B H 1.024944 0.042249 0.744737 0.076 Uiso 1 1 calc R U . . .
H11C H 0.903460 0.027132 0.778456 0.076 Uiso 1 1 calc R U . . .
C12 C 0.8345(5) 0.1093(3) 0.6549(2) 0.0480(13) Uani 1 1 d . . . . .
H12A H 0.766546 0.075960 0.655448 0.072 Uiso 1 1 calc R U . . .
H12B H 0.894156 0.089554 0.627400 0.072 Uiso 1 1 calc R U . . .
H12C H 0.796696 0.151336 0.628596 0.072 Uiso 1 1 calc R U . . .
C13 C 1.0093(5) 0.1795(3) 0.7364(3) 0.0567(14) Uani 1 1 d . . . . .
H13A H 0.969339 0.220492 0.708695 0.085 Uiso 1 1 calc R U . . .
H13B H 1.070319 0.160017 0.709696 0.085 Uiso 1 1 calc R U . . .
H13C H 1.054286 0.192082 0.789280 0.085 Uiso 1 1 calc R U . . .
C14 C 0.7438(4) 0.3482(2) 0.9596(2) 0.0264(9) Uani 1 1 d . . . . .
C15 C 0.8017(4) 0.3609(2) 0.8999(3) 0.0289(9) Uani 1 1 d . . . . .
H15 H 0.756531 0.376085 0.850074 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9330(4) 0.3490(2) 0.9207(2) 0.0283(9) Uani 1 1 d . . . . .
C17 C 0.9592(4) 0.3259(2) 0.9991(2) 0.0288(9) Uani 1 1 d . . . . .
H17 H 1.040700 0.312871 1.030074 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8444(4) 0.3258(2) 1.0228(2) 0.0284(9) Uani 1 1 d . . . . .
H18 H 0.835389 0.312919 1.072456 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6108(4) 0.3691(2) 0.9657(2) 0.0287(9) Uani 1 1 d . . . . .
C20 C 0.6277(5) 0.4287(3) 1.0230(3) 0.0554(15) Uani 1 1 d . . . . .
H20A H 0.682971 0.414200 1.072721 0.083 Uiso 1 1 calc R U . . .
H20B H 0.544029 0.442403 1.030144 0.083 Uiso 1 1 calc R U . . .
H20C H 0.666969 0.467755 1.002918 0.083 Uiso 1 1 calc R U . . .
C21 C 0.5442(4) 0.3109(3) 0.9967(3) 0.0565(15) Uani 1 1 d . . . . .
H21A H 0.539442 0.270446 0.963375 0.085 Uiso 1 1 calc R U . . .
H21B H 0.457559 0.325297 0.997614 0.085 Uiso 1 1 calc R U . . .
H21C H 0.592528 0.299312 1.049300 0.085 Uiso 1 1 calc R U . . .
C22 C 0.5262(4) 0.3929(3) 0.8878(3) 0.0482(13) Uani 1 1 d . . . . .
H22A H 0.569276 0.429967 0.867028 0.072 Uiso 1 1 calc R U . . .
H22B H 0.444348 0.409634 0.895066 0.072 Uiso 1 1 calc R U . . .
H22C H 0.510771 0.354159 0.851471 0.072 Uiso 1 1 calc R U . . .
C23 C 1.0333(4) 0.3756(2) 0.8815(2) 0.0313(10) Uani 1 1 d . . . . .
C24 C 0.9778(4) 0.3862(3) 0.7948(3) 0.0476(13) Uani 1 1 d . . . . .
H24A H 0.952138 0.341631 0.770085 0.071 Uiso 1 1 calc R U . . .
H24B H 1.042575 0.407197 0.772188 0.071 Uiso 1 1 calc R U . . .
H24C H 0.902991 0.416432 0.786592 0.071 Uiso 1 1 calc R U . . .
C25 C 1.1492(5) 0.3283(3) 0.8926(3) 0.0701(18) Uani 1 1 d . . . . .
H25A H 1.193985 0.326738 0.947499 0.105 Uiso 1 1 calc R U . . .
H25B H 1.207223 0.345934 0.862697 0.105 Uiso 1 1 calc R U . . .
H25C H 1.120949 0.281928 0.874706 0.105 Uiso 1 1 calc R U . . .
C26 C 1.0776(6) 0.4460(3) 0.9163(3) 0.075(2) Uani 1 1 d . . . . .
H26A H 1.003586 0.476525 0.910185 0.113 Uiso 1 1 calc R U . . .
H26B H 1.138331 0.465752 0.889567 0.113 Uiso 1 1 calc R U . . .
H26C H 1.119345 0.440688 0.971339 0.113 Uiso 1 1 calc R U . . .
C27 C 0.8310(3) 0.1383(2) 1.0687(2) 0.0216(8) Uani 1 1 d . . . . .
C28 C 0.9555(3) 0.1661(2) 1.0824(2) 0.0243(9) Uani 1 1 d . . . . .
H28 H 0.989161 0.200062 1.120167 0.029 Uiso 1 1 calc R U . . .
C29 C 1.0234(3) 0.1363(2) 1.0322(2) 0.0226(8) Uani 1 1 d . . . . .
C30 C 0.9369(3) 0.0908(2) 0.9838(2) 0.0233(9) Uani 1 1 d . . . . .
H30 H 0.954915 0.063601 0.943584 0.028 Uiso 1 1 calc R U . . .
C31 C 0.8194(3) 0.09223(19) 1.0050(2) 0.0225(8) Uani 1 1 d . . . . .
H31 H 0.744957 0.066803 0.981012 0.027 Uiso 1 1 calc R U . . .
C32 C 0.7450(4) 0.1375(2) 1.1240(2) 0.0241(9) Uani 1 1 d . . . . .
C33 C 0.7920(4) 0.0769(2) 1.1799(2) 0.0334(10) Uani 1 1 d . . . . .
H33A H 0.782970 0.033812 1.150545 0.050 Uiso 1 1 calc R U . . .
H33B H 0.740789 0.074529 1.218064 0.050 Uiso 1 1 calc R U . . .
H33C H 0.882131 0.083933 1.206461 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6049(4) 0.1263(2) 1.0842(2) 0.0356(11) Uani 1 1 d . . . . .
H34A H 0.575197 0.163188 1.046675 0.053 Uiso 1 1 calc R U . . .
H34B H 0.554325 0.126529 1.122833 0.053 Uiso 1 1 calc R U . . .
H34C H 0.594619 0.081857 1.057416 0.053 Uiso 1 1 calc R U . . .
C35 C 0.7607(4) 0.2032(2) 1.1737(2) 0.0351(11) Uani 1 1 d . . . . .
H35A H 0.851359 0.210012 1.199131 0.053 Uiso 1 1 calc R U . . .
H35B H 0.711959 0.198467 1.213002 0.053 Uiso 1 1 calc R U . . .
H35C H 0.728750 0.242811 1.140675 0.053 Uiso 1 1 calc R U . . .
C36 C 1.1681(3) 0.1355(2) 1.0449(2) 0.0221(8) Uani 1 1 d . . . . .
C37 C 1.2079(4) 0.1090(3) 0.9745(3) 0.0419(12) Uani 1 1 d . . . . .
H37A H 1.170219 0.063533 0.960513 0.063 Uiso 1 1 calc R U . . .
H37B H 1.301375 0.105597 0.986344 0.063 Uiso 1 1 calc R U . . .
H37C H 1.177945 0.140843 0.931246 0.063 Uiso 1 1 calc R U . . .
C38 C 1.2191(4) 0.0853(2) 1.1123(2) 0.0380(11) Uani 1 1 d . . . . .
H38A H 1.194484 0.101647 1.158474 0.057 Uiso 1 1 calc R U . . .
H38B H 1.312546 0.082857 1.122975 0.057 Uiso 1 1 calc R U . . .
H38C H 1.182677 0.039548 1.098292 0.057 Uiso 1 1 calc R U . . .
C39 C 1.2294(4) 0.2052(2) 1.0683(3) 0.0381(11) Uani 1 1 d . . . . .
H39A H 1.205719 0.236963 1.024494 0.057 Uiso 1 1 calc R U . . .
H39B H 1.322601 0.200060 1.083694 0.057 Uiso 1 1 calc R U . . .
H39C H 1.199331 0.223385 1.111834 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 C1 2.898(4) . ?
Nd1 C3 2.879(4) . ?
Nd1 C4 2.726(4) . ?
Nd1 C5 2.734(4) . ?
Nd1 C14 2.856(4) . ?
Nd1 C16 2.889(4) . ?
Nd1 C17 2.736(4) . ?
Nd1 C18 2.723(4) . ?
Nd1 C27 2.883(4) . ?
Nd1 C29 2.870(3) . ?
Nd1 C30 2.743(4) . ?
Nd1 C31 2.735(4) . ?
C1 C2 1.395(5) . ?
C1 C5 1.427(5) . ?
C1 C6 1.529(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(5) . ?
C3 C4 1.426(5) . ?
C3 C10 1.537(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.412(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.538(6) . ?
C6 C8 1.519(6) . ?
C6 C9 1.521(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.517(6) . ?
C10 C12 1.543(5) . ?
C10 C13 1.519(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.384(5) . ?
C14 C18 1.426(5) . ?
C14 C19 1.522(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C16 C17 1.429(5) . ?
C16 C23 1.519(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.528(6) . ?
C19 C21 1.518(6) . ?
C19 C22 1.534(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.529(6) . ?
C23 C25 1.525(6) . ?
C23 C26 1.529(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.412(5) . ?
C27 C31 1.429(5) . ?
C27 C32 1.515(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.414(5) . ?
C29 C30 1.415(5) . ?
C29 C36 1.522(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.411(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.545(5) . ?
C32 C34 1.519(5) . ?
C32 C35 1.540(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.516(5) . ?
C36 C38 1.541(5) . ?
C36 C39 1.519(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Nd1 C1 47.03(11) . . ?
C3 Nd1 C16 104.73(12) . . ?
C3 Nd1 C27 125.69(12) . . ?
C4 Nd1 C1 48.11(11) . . ?
C4 Nd1 C3 29.31(11) . . ?
C4 Nd1 C5 29.97(12) . . ?
C4 Nd1 C14 96.87(12) . . ?
C4 Nd1 C16 84.21(12) . . ?
C4 Nd1 C17 113.46(12) . . ?
C4 Nd1 C27 149.91(11) . . ?
C4 Nd1 C29 131.58(12) . . ?
C4 Nd1 C30 113.97(12) . . ?
C4 Nd1 C31 122.14(12) . . ?
C5 Nd1 C1 29.17(11) . . ?
C5 Nd1 C3 48.33(12) . . ?
C5 Nd1 C14 85.16(12) . . ?
C5 Nd1 C16 96.42(12) . . ?
C5 Nd1 C17 122.67(12) . . ?
C5 Nd1 C27 130.34(11) . . ?
C5 Nd1 C29 149.75(12) . . ?
C5 Nd1 C30 121.91(12) . . ?
C5 Nd1 C31 112.83(12) . . ?
C14 Nd1 C1 105.95(11) . . ?
C14 Nd1 C3 126.18(11) . . ?
C14 Nd1 C16 47.51(11) . . ?
C14 Nd1 C27 103.89(11) . . ?
C14 Nd1 C29 125.04(11) . . ?
C16 Nd1 C1 125.56(11) . . ?
C17 Nd1 C1 150.80(11) . . ?
C17 Nd1 C3 130.83(12) . . ?
C17 Nd1 C14 48.44(11) . . ?
C17 Nd1 C16 29.29(11) . . ?
C17 Nd1 C27 96.63(12) . . ?
C17 Nd1 C29 84.49(11) . . ?
C17 Nd1 C30 113.56(12) . . ?
C18 Nd1 C1 132.76(12) . . ?
C18 Nd1 C3 150.49(12) . . ?
C18 Nd1 C4 122.78(12) . . ?
C18 Nd1 C5 114.65(12) . . ?
C18 Nd1 C14 29.50(11) . . ?
C18 Nd1 C16 48.35(12) . . ?
C18 Nd1 C17 29.82(12) . . ?
C18 Nd1 C27 83.82(12) . . ?
C18 Nd1 C29 95.54(11) . . ?
C18 Nd1 C30 121.32(12) . . ?
C18 Nd1 C31 113.13(12) . . ?
C27 Nd1 C1 104.43(11) . . ?
C27 Nd1 C16 125.88(11) . . ?
C29 Nd1 C1 124.68(11) . . ?
C29 Nd1 C3 104.96(11) . . ?
C29 Nd1 C16 105.60(11) . . ?
C29 Nd1 C27 47.69(10) . . ?
C30 Nd1 C1 95.60(11) . . ?
C30 Nd1 C3 84.66(11) . . ?
C30 Nd1 C14 149.16(11) . . ?
C30 Nd1 C16 131.92(11) . . ?
C30 Nd1 C27 48.34(11) . . ?
C30 Nd1 C29 29.09(11) . . ?
C31 Nd1 C1 83.72(11) . . ?
C31 Nd1 C3 96.38(11) . . ?
C31 Nd1 C14 130.37(12) . . ?
C31 Nd1 C16 150.71(11) . . ?
C31 Nd1 C17 122.52(12) . . ?
C31 Nd1 C27 29.31(11) . . ?
C31 Nd1 C29 48.36(11) . . ?
C31 Nd1 C30 29.86(11) . . ?
C2 C1 Nd1 77.2(2) . . ?
C2 C1 C5 106.1(4) . . ?
C2 C1 C6 125.0(4) . . ?
C5 C1 Nd1 69.0(2) . . ?
C5 C1 C6 126.0(3) . . ?
C6 C1 Nd1 133.9(3) . . ?
Nd1 C2 H2 117.9 . . ?
C1 C2 Nd1 75.1(2) . . ?
C1 C2 H2 124.3 . . ?
C1 C2 C3 111.3(4) . . ?
C3 C2 Nd1 74.3(2) . . ?
C3 C2 H2 124.3 . . ?
C2 C3 Nd1 77.9(2) . . ?
C2 C3 C4 106.0(4) . . ?
C2 C3 C10 125.7(4) . . ?
C4 C3 Nd1 69.4(2) . . ?
C4 C3 C10 125.4(4) . . ?
C10 C3 Nd1 132.8(2) . . ?
Nd1 C4 H4 110.2 . . ?
C3 C4 Nd1 81.3(2) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Nd1 75.3(2) . . ?
C5 C4 C3 108.4(4) . . ?
C5 C4 H4 125.8 . . ?
Nd1 C5 H5 110.3 . . ?
C1 C5 Nd1 81.8(2) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Nd1 74.7(2) . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 H5 126.0 . . ?
C1 C6 C7 112.5(3) . . ?
C8 C6 C1 113.0(3) . . ?
C8 C6 C7 107.3(4) . . ?
C8 C6 C9 108.9(4) . . ?
C9 C6 C1 106.4(4) . . ?
C9 C6 C7 108.5(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C12 106.6(3) . . ?
C11 C10 C3 112.5(4) . . ?
C11 C10 C12 107.7(4) . . ?
C11 C10 C13 109.4(4) . . ?
C13 C10 C3 112.0(4) . . ?
C13 C10 C12 108.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Nd1 78.2(2) . . ?
C15 C14 C18 105.2(3) . . ?
C15 C14 C19 128.4(4) . . ?
C18 C14 Nd1 70.1(2) . . ?
C18 C14 C19 124.9(4) . . ?
C19 C14 Nd1 127.0(3) . . ?
Nd1 C15 H15 118.5 . . ?
C14 C15 Nd1 74.1(2) . . ?
C14 C15 H15 123.5 . . ?
C14 C15 C16 112.9(4) . . ?
C16 C15 Nd1 75.4(2) . . ?
C16 C15 H15 123.5 . . ?
C15 C16 Nd1 76.8(2) . . ?
C15 C16 C17 104.7(4) . . ?
C15 C16 C23 128.0(4) . . ?
C17 C16 Nd1 69.4(2) . . ?
C17 C16 C23 124.6(3) . . ?
C23 C16 Nd1 132.3(3) . . ?
Nd1 C17 H17 111.0 . . ?
C16 C17 Nd1 81.3(2) . . ?
C16 C17 H17 125.6 . . ?
C18 C17 Nd1 74.6(2) . . ?
C18 C17 C16 108.7(3) . . ?
C18 C17 H17 125.6 . . ?
Nd1 C18 H18 110.8 . . ?
C14 C18 Nd1 80.4(2) . . ?
C14 C18 H18 125.8 . . ?
C17 C18 Nd1 75.6(2) . . ?
C17 C18 C14 108.4(4) . . ?
C17 C18 H18 125.8 . . ?
C14 C19 C20 107.0(3) . . ?
C14 C19 C22 112.1(4) . . ?
C20 C19 C22 108.9(4) . . ?
C21 C19 C14 111.6(3) . . ?
C21 C19 C20 108.0(4) . . ?
C21 C19 C22 109.1(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 111.6(3) . . ?
C16 C23 C25 113.0(4) . . ?
C16 C23 C26 107.7(4) . . ?
C24 C23 C26 107.2(4) . . ?
C25 C23 C24 108.4(4) . . ?
C25 C23 C26 108.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Nd1 76.5(2) . . ?
C28 C27 C31 105.6(3) . . ?
C28 C27 C32 127.1(3) . . ?
C31 C27 Nd1 69.6(2) . . ?
C31 C27 C32 124.4(3) . . ?
C32 C27 Nd1 133.5(2) . . ?
Nd1 C28 H28 117.2 . . ?
C27 C28 Nd1 75.2(2) . . ?
C27 C28 H28 124.6 . . ?
C27 C28 C29 110.8(3) . . ?
C29 C28 Nd1 74.7(2) . . ?
C29 C28 H28 124.6 . . ?
C28 C29 Nd1 76.9(2) . . ?
C28 C29 C30 106.0(3) . . ?
C28 C29 C36 125.7(3) . . ?
C30 C29 Nd1 70.4(2) . . ?
C30 C29 C36 125.6(4) . . ?
C36 C29 Nd1 132.1(3) . . ?
Nd1 C30 H30 111.6 . . ?
C29 C30 Nd1 80.5(2) . . ?
C29 C30 H30 125.6 . . ?
C31 C30 Nd1 74.8(2) . . ?
C31 C30 C29 108.9(4) . . ?
C31 C30 H30 125.6 . . ?
Nd1 C31 H31 110.5 . . ?
C27 C31 Nd1 81.1(2) . . ?
C27 C31 H31 125.7 . . ?
C30 C31 Nd1 75.4(2) . . ?
C30 C31 C27 108.6(3) . . ?
C30 C31 H31 125.7 . . ?
C27 C32 C33 105.9(3) . . ?
C27 C32 C34 113.4(3) . . ?
C27 C32 C35 111.7(3) . . ?
C34 C32 C33 108.8(3) . . ?
C34 C32 C35 110.0(3) . . ?
C35 C32 C33 106.8(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 C38 106.1(3) . . ?
C37 C36 C29 111.8(3) . . ?
C37 C36 C38 108.2(3) . . ?
C37 C36 C39 109.7(4) . . ?
C39 C36 C29 113.1(3) . . ?
C39 C36 C38 107.6(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 C1 C2 C3 -66.1(3) . . . . ?
Nd1 C1 C5 C4 70.9(3) . . . . ?
Nd1 C1 C6 C7 55.8(5) . . . . ?
Nd1 C1 C6 C8 -66.0(5) . . . . ?
Nd1 C1 C6 C9 174.5(3) . . . . ?
Nd1 C2 C3 C4 -64.1(2) . . . . ?
Nd1 C2 C3 C10 134.6(4) . . . . ?
Nd1 C3 C4 C5 -71.3(3) . . . . ?
Nd1 C3 C10 C11 68.3(5) . . . . ?
Nd1 C3 C10 C12 -173.9(3) . . . . ?
Nd1 C3 C10 C13 -55.4(5) . . . . ?
Nd1 C4 C5 C1 -75.8(3) . . . . ?
Nd1 C14 C15 C16 -66.1(3) . . . . ?
Nd1 C14 C18 C17 71.2(3) . . . . ?
Nd1 C14 C19 C20 149.1(3) . . . . ?
Nd1 C14 C19 C21 31.1(5) . . . . ?
Nd1 C14 C19 C22 -91.6(4) . . . . ?
Nd1 C15 C16 C17 -64.2(3) . . . . ?
Nd1 C15 C16 C23 134.0(4) . . . . ?
Nd1 C16 C17 C18 -70.4(3) . . . . ?
Nd1 C16 C23 C24 78.8(5) . . . . ?
Nd1 C16 C23 C25 -43.6(5) . . . . ?
Nd1 C16 C23 C26 -163.9(3) . . . . ?
Nd1 C17 C18 C14 -74.5(3) . . . . ?
Nd1 C27 C28 C29 -66.9(3) . . . . ?
Nd1 C27 C31 C30 71.2(3) . . . . ?
Nd1 C27 C32 C33 171.6(3) . . . . ?
Nd1 C27 C32 C34 52.4(5) . . . . ?
Nd1 C27 C32 C35 -72.6(4) . . . . ?
Nd1 C28 C29 C30 -64.9(2) . . . . ?
Nd1 C28 C29 C36 132.9(4) . . . . ?
Nd1 C29 C30 C31 -70.2(3) . . . . ?
Nd1 C29 C36 C37 -65.5(5) . . . . ?
Nd1 C29 C36 C38 176.7(3) . . . . ?
Nd1 C29 C36 C39 59.0(5) . . . . ?
Nd1 C30 C31 C27 -75.1(3) . . . . ?
C1 C2 C3 Nd1 66.6(3) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C1 C2 C3 C10 -158.8(3) . . . . ?
C2 C1 C5 Nd1 -69.0(3) . . . . ?
C2 C1 C5 C4 1.9(4) . . . . ?
C2 C1 C6 C7 163.0(4) . . . . ?
C2 C1 C6 C8 41.3(6) . . . . ?
C2 C1 C6 C9 -78.2(5) . . . . ?
C2 C3 C4 Nd1 70.1(3) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C2 C3 C10 C11 -40.0(5) . . . . ?
C2 C3 C10 C12 77.8(5) . . . . ?
C2 C3 C10 C13 -163.7(4) . . . . ?
C3 C4 C5 Nd1 75.4(3) . . . . ?
C3 C4 C5 C1 -0.4(4) . . . . ?
C4 C3 C10 C11 162.3(4) . . . . ?
C4 C3 C10 C12 -79.9(5) . . . . ?
C4 C3 C10 C13 38.6(5) . . . . ?
C5 C1 C2 Nd1 63.4(2) . . . . ?
C5 C1 C2 C3 -2.7(4) . . . . ?
C5 C1 C6 C7 -39.1(6) . . . . ?
C5 C1 C6 C8 -160.8(4) . . . . ?
C5 C1 C6 C9 79.7(5) . . . . ?
C6 C1 C2 Nd1 -135.1(4) . . . . ?
C6 C1 C2 C3 158.8(4) . . . . ?
C6 C1 C5 Nd1 129.7(4) . . . . ?
C6 C1 C5 C4 -159.4(4) . . . . ?
C10 C3 C4 Nd1 -128.6(3) . . . . ?
C10 C3 C4 C5 160.1(3) . . . . ?
C14 C15 C16 Nd1 65.3(3) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C14 C15 C16 C23 -160.8(4) . . . . ?
C15 C14 C18 Nd1 -71.0(3) . . . . ?
C15 C14 C18 C17 0.1(5) . . . . ?
C15 C14 C19 C20 -105.2(5) . . . . ?
C15 C14 C19 C21 136.8(5) . . . . ?
C15 C14 C19 C22 14.1(6) . . . . ?
C15 C16 C17 Nd1 69.5(3) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C15 C16 C23 C24 -29.9(6) . . . . ?
C15 C16 C23 C25 -152.3(5) . . . . ?
C15 C16 C23 C26 87.5(5) . . . . ?
C16 C17 C18 Nd1 75.0(3) . . . . ?
C16 C17 C18 C14 0.5(5) . . . . ?
C17 C16 C23 C24 171.7(4) . . . . ?
C17 C16 C23 C25 49.3(6) . . . . ?
C17 C16 C23 C26 -70.9(5) . . . . ?
C18 C14 C15 Nd1 65.3(3) . . . . ?
C18 C14 C15 C16 -0.7(5) . . . . ?
C18 C14 C19 C20 58.8(5) . . . . ?
C18 C14 C19 C21 -59.2(6) . . . . ?
C18 C14 C19 C22 178.1(4) . . . . ?
C19 C14 C15 Nd1 -128.2(4) . . . . ?
C19 C14 C15 C16 165.7(4) . . . . ?
C19 C14 C18 Nd1 121.9(4) . . . . ?
C19 C14 C18 C17 -166.9(4) . . . . ?
C23 C16 C17 Nd1 -127.9(4) . . . . ?
C23 C16 C17 C18 161.7(4) . . . . ?
C27 C28 C29 Nd1 67.2(3) . . . . ?
C27 C28 C29 C30 2.3(4) . . . . ?
C27 C28 C29 C36 -159.8(4) . . . . ?
C28 C27 C31 Nd1 -68.8(3) . . . . ?
C28 C27 C31 C30 2.4(4) . . . . ?
C28 C27 C32 C33 -80.2(5) . . . . ?
C28 C27 C32 C34 160.7(4) . . . . ?
C28 C27 C32 C35 35.7(5) . . . . ?
C28 C29 C30 Nd1 69.4(3) . . . . ?
C28 C29 C30 C31 -0.8(4) . . . . ?
C28 C29 C36 C37 -171.5(4) . . . . ?
C28 C29 C36 C38 70.8(5) . . . . ?
C28 C29 C36 C39 -47.0(5) . . . . ?
C29 C30 C31 Nd1 74.1(3) . . . . ?
C29 C30 C31 C27 -1.0(4) . . . . ?
C30 C29 C36 C37 29.7(5) . . . . ?
C30 C29 C36 C38 -88.0(5) . . . . ?
C30 C29 C36 C39 154.2(4) . . . . ?
C31 C27 C28 Nd1 64.0(2) . . . . ?
C31 C27 C28 C29 -2.9(4) . . . . ?
C31 C27 C32 C33 77.7(4) . . . . ?
C31 C27 C32 C34 -41.5(5) . . . . ?
C31 C27 C32 C35 -166.5(3) . . . . ?
C32 C27 C28 Nd1 -134.9(4) . . . . ?
C32 C27 C28 C29 158.2(4) . . . . ?
C32 C27 C31 Nd1 129.4(3) . . . . ?
C32 C27 C31 C30 -159.4(3) . . . . ?
C36 C29 C30 Nd1 -128.4(4) . . . . ?
C36 C29 C30 C31 161.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-La
_database_code_depnum_ccdc_archive 'CCDC 2271677'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;

_manchester_internal_diff_code   adpm426
_manchester_internal_coll_client JJL/DPM
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   14/4/17
_manchester_internal_process_date 2/5/17
_manchester_internal_process_user JJL
_manchester_internal_solution_date 9/5/17
_manchester_internal_solution_user JJL
_manchester_internal_refinement_date 22/5/17
_manchester_internal_refinement_user JJL
_manchester_internal_validation_date 24/08/20
_manchester_internal_validation_user PJC
_manchester_internal_archive_date 22/06/2023
_manchester_internal_archive_user FO

_refine_special_details          
;
The tert-butyl group centred at C6 is disordered over two orientations. The occupancies of the two were allowed to freely refine, converging at a final ratio 
of 0.597(6):0.403(6). Chemically equivalent C-C bond were constrained to be approximately 1.5 A and similarity restraints were applied to the anisotropic
 displacement parameters to aid refinement.
;
_vrf_PLAT910_1-La                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         30 Note  
RESPONSE: Missing reflections at low angle are most likely obscured by
the beam stop.
;

_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
david.mills@manchester.ac.uk
fabrizio.ortu@leicester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H63 La'
_chemical_formula_sum            'C39 H63 La'
_chemical_formula_weight         670.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7001(8)
_cell_length_b                   18.4935(9)
_cell_length_c                   19.7113(13)
_cell_angle_alpha                83.299(5)
_cell_angle_beta                 77.365(6)
_cell_angle_gamma                74.640(5)
_cell_volume                     3663.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6487
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5880
_cell_measurement_theta_min      3.6970
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.0678
_exptl_crystal_size_mid          0.0646
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21450
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.273
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   91.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1807   77.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00   64.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1807  -99.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -26.00   92.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1807   19.0000  -60.0000 118

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   79.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1807   57.0000   30.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9013
_reflns_number_total             13282
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         13282
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0926

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8A-C6 = C8-C6 = C7A-C6 = C7-C6 = C9A-C6 = C9-C6
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6 \\sim C7 \\sim C7A \\sim C8 \\sim C8A \\sim C9 \\sim C9A \\sim C12: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(1)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C16(H16), C18(H18), C27(H27), C28(H28),
 C30(H30), C41(H41), C42(H42), C44(H44), C54(H54), C56(H56), C57(H57), C67(H67),
  C69(H69), C70(H70)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC), C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC),
 C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
  C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,
 H77B,H77C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.56921(3) 0.41222(2) 0.28154(2) 0.02287(10) Uani 1 1 d . . . . .
C1 C 0.3370(5) 0.5091(3) 0.3626(3) 0.0228(13) Uani 1 1 d . . . . .
C2 C 0.4139(5) 0.5602(3) 0.3325(3) 0.0241(13) Uani 1 1 d . . . . .
H2 H 0.391364 0.599413 0.298262 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5303(5) 0.5444(3) 0.3610(3) 0.0239(13) Uani 1 1 d . . . . .
C4 C 0.5246(5) 0.4803(3) 0.4081(3) 0.0243(13) Uani 1 1 d . . . . .
H4 H 0.589540 0.456002 0.434864 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4092(5) 0.4585(3) 0.4088(3) 0.0237(13) Uani 1 1 d . . . . .
H5 H 0.383102 0.416988 0.435606 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1930(6) 0.5161(3) 0.3582(3) 0.0326(15) Uani 1 1 d D U . . .
C7 C 0.1382(10) 0.4495(5) 0.3802(6) 0.045(3) Uani 0.597(6) 1 d D U P A 1
H7A H 0.153861 0.430377 0.426938 0.068 Uiso 0.597(6) 1 calc R U P A 1
H7B H 0.181458 0.410314 0.347351 0.068 Uiso 0.597(6) 1 calc R U P A 1
H7C H 0.042924 0.463758 0.381013 0.068 Uiso 0.597(6) 1 calc R U P A 1
C7A C 0.2094(15) 0.4498(7) 0.3084(8) 0.045(4) Uani 0.403(6) 1 d D U P A 2
H7AA H 0.251578 0.401681 0.329982 0.067 Uiso 0.403(6) 1 calc R U P A 2
H7AB H 0.264345 0.459402 0.263212 0.067 Uiso 0.403(6) 1 calc R U P A 2
H7AC H 0.122153 0.448097 0.301723 0.067 Uiso 0.403(6) 1 calc R U P A 2
C8 C 0.1563(12) 0.5534(6) 0.2888(5) 0.039(3) Uani 0.597(6) 1 d D U P A 1
H8A H 0.197367 0.518617 0.251784 0.059 Uiso 0.597(6) 1 calc R U P A 1
H8B H 0.188069 0.599289 0.277216 0.059 Uiso 0.597(6) 1 calc R U P A 1
H8C H 0.060030 0.566190 0.293334 0.059 Uiso 0.597(6) 1 calc R U P A 1
C8A C 0.1375(16) 0.5856(8) 0.3215(9) 0.046(4) Uani 0.403(6) 1 d D U P A 2
H8AA H 0.195349 0.590635 0.276132 0.068 Uiso 0.403(6) 1 calc R U P A 2
H8AB H 0.129896 0.628007 0.348902 0.068 Uiso 0.403(6) 1 calc R U P A 2
H8AC H 0.049809 0.585065 0.314610 0.068 Uiso 0.403(6) 1 calc R U P A 2
C9 C 0.1115(9) 0.5779(5) 0.4142(5) 0.042(3) Uani 0.597(6) 1 d D U P A 1
H9A H 0.147045 0.622530 0.404262 0.063 Uiso 0.597(6) 1 calc R U P A 1
H9B H 0.120045 0.556557 0.461314 0.063 Uiso 0.597(6) 1 calc R U P A 1
H9C H 0.017974 0.592016 0.410737 0.063 Uiso 0.597(6) 1 calc R U P A 1
C9A C 0.1172(13) 0.4942(9) 0.4267(7) 0.038(4) Uani 0.403(6) 1 d D U P A 2
H9AA H 0.112539 0.529725 0.460927 0.058 Uiso 0.403(6) 1 calc R U P A 2
H9AB H 0.161428 0.443479 0.442417 0.058 Uiso 0.403(6) 1 calc R U P A 2
H9AC H 0.027557 0.494943 0.421966 0.058 Uiso 0.403(6) 1 calc R U P A 2
C10 C 0.6146(5) 0.5988(3) 0.3602(3) 0.0249(14) Uani 1 1 d . . . . .
C11 C 0.7486(5) 0.5589(3) 0.3804(3) 0.0336(15) Uani 1 1 d . . . . .
H11A H 0.797084 0.596283 0.383033 0.050 Uiso 1 1 calc R U . . .
H11B H 0.800462 0.523603 0.345184 0.050 Uiso 1 1 calc R U . . .
H11C H 0.733478 0.531371 0.425820 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6371(6) 0.6434(3) 0.2900(3) 0.0336(15) Uani 1 1 d . . . . .
H12A H 0.551608 0.668554 0.277428 0.050 Uiso 1 1 calc R U . . .
H12B H 0.689577 0.609109 0.254063 0.050 Uiso 1 1 calc R U . . .
H12C H 0.684426 0.681077 0.293458 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5375(6) 0.6552(3) 0.4165(3) 0.0331(15) Uani 1 1 d . . . . .
H13A H 0.453936 0.683637 0.403565 0.050 Uiso 1 1 calc R U . . .
H13B H 0.590650 0.689848 0.419921 0.050 Uiso 1 1 calc R U . . .
H13C H 0.519110 0.627522 0.461613 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7034(6) 0.4513(3) 0.1444(3) 0.0286(14) Uani 1 1 d . . . . .
C15 C 0.5884(6) 0.5111(3) 0.1647(3) 0.0280(14) Uani 1 1 d . . . . .
H15 H 0.588942 0.558694 0.178124 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4750(6) 0.4880(3) 0.1615(3) 0.0269(14) Uani 1 1 d . . . . .
H16 H 0.386438 0.517245 0.172466 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5150(6) 0.4134(3) 0.1392(3) 0.0285(14) Uani 1 1 d . . . . .
C18 C 0.6547(5) 0.3933(3) 0.1304(3) 0.0266(14) Uani 1 1 d . . . . .
H18 H 0.708698 0.345619 0.116549 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4298(6) 0.3769(3) 0.1090(3) 0.0405(17) Uani 1 1 d . . . . .
C20 C 0.4931(6) 0.2915(3) 0.1022(3) 0.0506(19) Uani 1 1 d . . . . .
H20A H 0.498265 0.266592 0.148531 0.076 Uiso 1 1 calc R U . . .
H20B H 0.582142 0.284088 0.073458 0.076 Uiso 1 1 calc R U . . .
H20C H 0.438676 0.269818 0.080199 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2900(6) 0.3854(4) 0.1538(4) 0.072(2) Uani 1 1 d . . . . .
H21A H 0.243030 0.438638 0.154183 0.108 Uiso 1 1 calc R U . . .
H21B H 0.296448 0.365423 0.201574 0.108 Uiso 1 1 calc R U . . .
H21C H 0.241442 0.357480 0.134266 0.108 Uiso 1 1 calc R U . . .
C22 C 0.4196(8) 0.4129(3) 0.0358(4) 0.074(3) Uani 1 1 d . . . . .
H22A H 0.508478 0.407290 0.007159 0.110 Uiso 1 1 calc R U . . .
H22B H 0.375178 0.466357 0.038800 0.110 Uiso 1 1 calc R U . . .
H22C H 0.368671 0.387992 0.014637 0.110 Uiso 1 1 calc R U . . .
C23 C 0.8455(6) 0.4556(3) 0.1316(3) 0.0335(15) Uani 1 1 d . . . . .
C24 C 0.8629(7) 0.5252(3) 0.0838(4) 0.070(2) Uani 1 1 d . . . . .
H24A H 0.804590 0.570345 0.105518 0.104 Uiso 1 1 calc R U . . .
H24B H 0.840283 0.521411 0.038955 0.104 Uiso 1 1 calc R U . . .
H24C H 0.954951 0.528395 0.076195 0.104 Uiso 1 1 calc R U . . .
C25 C 0.9398(6) 0.3854(3) 0.0972(3) 0.0525(19) Uani 1 1 d . . . . .
H25A H 0.918976 0.381691 0.051950 0.079 Uiso 1 1 calc R U . . .
H25B H 0.929230 0.340411 0.127264 0.079 Uiso 1 1 calc R U . . .
H25C H 1.031283 0.389387 0.090598 0.079 Uiso 1 1 calc R U . . .
C26 C 0.8851(6) 0.4616(4) 0.2002(3) 0.056(2) Uani 1 1 d . . . . .
H26A H 0.872363 0.418003 0.231771 0.084 Uiso 1 1 calc R U . . .
H26B H 0.830055 0.507696 0.221549 0.084 Uiso 1 1 calc R U . . .
H26C H 0.978200 0.462964 0.191190 0.084 Uiso 1 1 calc R U . . .
C27 C 0.7664(5) 0.2752(3) 0.2785(3) 0.0306(15) Uani 1 1 d . . . . .
H27 H 0.838643 0.278070 0.241274 0.037 Uiso 1 1 calc R U . . .
C28 C 0.6514(6) 0.2555(3) 0.2734(3) 0.0300(15) Uani 1 1 d . . . . .
H28 H 0.632788 0.242255 0.232197 0.036 Uiso 1 1 calc R U . . .
C29 C 0.5675(6) 0.2586(3) 0.3399(3) 0.0265(14) Uani 1 1 d . . . . .
C30 C 0.6334(5) 0.2826(3) 0.3851(3) 0.0284(14) Uani 1 1 d . . . . .
H30 H 0.598466 0.291857 0.432778 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7567(6) 0.2903(3) 0.3491(3) 0.0317(15) Uani 1 1 d . . . . .
C32 C 0.8730(6) 0.2899(3) 0.3840(3) 0.0377(17) Uani 1 1 d . . . . .
C33 C 0.9781(7) 0.3222(3) 0.3373(4) 0.064(2) Uani 1 1 d . . . . .
H33A H 0.946100 0.376946 0.332070 0.096 Uiso 1 1 calc R U . . .
H33B H 0.999489 0.301306 0.291483 0.096 Uiso 1 1 calc R U . . .
H33C H 1.057447 0.309459 0.357710 0.096 Uiso 1 1 calc R U . . .
C34 C 0.8278(6) 0.3289(3) 0.4518(4) 0.061(2) Uani 1 1 d . . . . .
H34A H 0.761066 0.306540 0.482816 0.091 Uiso 1 1 calc R U . . .
H34B H 0.789506 0.382479 0.442298 0.091 Uiso 1 1 calc R U . . .
H34C H 0.903537 0.322817 0.474165 0.091 Uiso 1 1 calc R U . . .
C35 C 0.9359(6) 0.2059(3) 0.4017(3) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.972460 0.179794 0.358490 0.079 Uiso 1 1 calc R U . . .
H35B H 0.868174 0.182694 0.430610 0.079 Uiso 1 1 calc R U . . .
H35C H 1.006697 0.202065 0.427128 0.079 Uiso 1 1 calc R U . . .
C36 C 0.4538(6) 0.2210(3) 0.3641(3) 0.0296(15) Uani 1 1 d . . . . .
C37 C 0.3529(6) 0.2592(3) 0.4263(3) 0.0415(17) Uani 1 1 d . . . . .
H37A H 0.309405 0.310312 0.411216 0.062 Uiso 1 1 calc R U . . .
H37B H 0.398790 0.261259 0.463676 0.062 Uiso 1 1 calc R U . . .
H37C H 0.286449 0.230250 0.443446 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5133(6) 0.1393(3) 0.3890(3) 0.0381(16) Uani 1 1 d . . . . .
H38A H 0.557282 0.139415 0.427686 0.057 Uiso 1 1 calc R U . . .
H38B H 0.577777 0.113539 0.350486 0.057 Uiso 1 1 calc R U . . .
H38C H 0.442651 0.113007 0.404677 0.057 Uiso 1 1 calc R U . . .
C39 C 0.3810(6) 0.2191(3) 0.3052(3) 0.0479(18) Uani 1 1 d . . . . .
H39A H 0.443168 0.191287 0.267104 0.072 Uiso 1 1 calc R U . . .
H39B H 0.344552 0.270545 0.287864 0.072 Uiso 1 1 calc R U . . .
H39C H 0.309061 0.194183 0.323119 0.072 Uiso 1 1 calc R U . . .
La2 La 0.09583(3) 0.91607(2) 0.21730(2) 0.02065(9) Uani 1 1 d . . . . .
C40 C 0.1481(5) 0.7707(3) 0.1518(3) 0.0228(13) Uani 1 1 d . . . . .
C41 C 0.1670(5) 0.7577(3) 0.2211(3) 0.0235(13) Uani 1 1 d . . . . .
H41 H 0.110916 0.738519 0.259176 0.028 Uiso 1 1 calc R U . . .
C42 C 0.2822(5) 0.7780(3) 0.2244(3) 0.0237(13) Uani 1 1 d . . . . .
H42 H 0.318060 0.774164 0.265042 0.028 Uiso 1 1 calc R U . . .
C43 C 0.3373(6) 0.8052(3) 0.1570(3) 0.0250(14) Uani 1 1 d . . . . .
C44 C 0.2517(5) 0.8012(3) 0.1138(3) 0.0254(14) Uani 1 1 d . . . . .
H44 H 0.262138 0.816961 0.065734 0.030 Uiso 1 1 calc R U . . .
C45 C 0.4779(5) 0.8141(3) 0.1314(3) 0.0240(14) Uani 1 1 d . . . . .
C46 C 0.4897(5) 0.8685(3) 0.0673(3) 0.0373(16) Uani 1 1 d . . . . .
H46A H 0.432875 0.918278 0.078765 0.056 Uiso 1 1 calc R U . . .
H46B H 0.462130 0.850326 0.029561 0.056 Uiso 1 1 calc R U . . .
H46C H 0.581693 0.871827 0.052412 0.056 Uiso 1 1 calc R U . . .
C47 C 0.5313(5) 0.8391(3) 0.1894(3) 0.0368(16) Uani 1 1 d . . . . .
H47A H 0.523616 0.803996 0.230395 0.055 Uiso 1 1 calc R U . . .
H47B H 0.479825 0.889703 0.201908 0.055 Uiso 1 1 calc R U . . .
H47C H 0.624356 0.839586 0.172464 0.055 Uiso 1 1 calc R U . . .
C48 C 0.5652(5) 0.7352(3) 0.1098(3) 0.0384(16) Uani 1 1 d . . . . .
H48A H 0.533576 0.719114 0.072372 0.058 Uiso 1 1 calc R U . . .
H48B H 0.559459 0.698865 0.150099 0.058 Uiso 1 1 calc R U . . .
H48C H 0.657219 0.737862 0.093477 0.058 Uiso 1 1 calc R U . . .
C49 C 0.0631(6) 0.7341(3) 0.1198(3) 0.0288(15) Uani 1 1 d . . . . .
C50 C -0.0619(6) 0.7235(3) 0.1696(3) 0.056(2) Uani 1 1 d . . . . .
H50A H -0.120695 0.772730 0.181295 0.084 Uiso 1 1 calc R U . . .
H50B H -0.038691 0.695192 0.212216 0.084 Uiso 1 1 calc R U . . .
H50C H -0.106757 0.695732 0.147436 0.084 Uiso 1 1 calc R U . . .
C51 C 0.0249(7) 0.7771(3) 0.0534(3) 0.054(2) Uani 1 1 d . . . . .
H51A H 0.104682 0.784086 0.020636 0.082 Uiso 1 1 calc R U . . .
H51B H -0.034532 0.826233 0.064832 0.082 Uiso 1 1 calc R U . . .
H51C H -0.019963 0.748515 0.032067 0.082 Uiso 1 1 calc R U . . .
C52 C 0.1497(6) 0.6552(3) 0.0996(3) 0.0419(17) Uani 1 1 d . . . . .
H52A H 0.175828 0.626014 0.141292 0.063 Uiso 1 1 calc R U . . .
H52B H 0.228900 0.660507 0.065473 0.063 Uiso 1 1 calc R U . . .
H52C H 0.099148 0.629173 0.079395 0.063 Uiso 1 1 calc R U . . .
C53 C 0.1153(5) 1.0595(3) 0.1401(3) 0.0202(13) Uani 1 1 d . . . . .
C54 C -0.0220(5) 1.0724(3) 0.1686(3) 0.0225(13) Uani 1 1 d . . . . .
H54 H -0.069627 1.106616 0.203221 0.027 Uiso 1 1 calc R U . . .
C55 C -0.0766(5) 1.0259(3) 0.1372(3) 0.0208(13) Uani 1 1 d . . . . .
C56 C 0.0297(5) 0.9824(3) 0.0904(3) 0.0233(13) Uani 1 1 d . . . . .
H56 H 0.023057 0.945546 0.062456 0.028 Uiso 1 1 calc R U . . .
C57 C 0.1454(5) 1.0028(3) 0.0922(3) 0.0218(13) Uani 1 1 d . . . . .
H57 H 0.230445 0.982140 0.065726 0.026 Uiso 1 1 calc R U . . .
C58 C 0.1997(5) 1.1131(3) 0.1425(3) 0.0235(13) Uani 1 1 d . . . . .
C59 C 0.1778(6) 1.1736(3) 0.0822(3) 0.0356(16) Uani 1 1 d . . . . .
H59A H 0.083757 1.199273 0.088151 0.053 Uiso 1 1 calc R U . . .
H59B H 0.206683 1.149709 0.037698 0.053 Uiso 1 1 calc R U . . .
H59C H 0.229157 1.210235 0.082601 0.053 Uiso 1 1 calc R U . . .
C60 C 0.1592(6) 1.1534(3) 0.2114(3) 0.0359(16) Uani 1 1 d . . . . .
H60A H 0.175496 1.116315 0.250283 0.054 Uiso 1 1 calc R U . . .
H60B H 0.064994 1.179049 0.218607 0.054 Uiso 1 1 calc R U . . .
H60C H 0.211275 1.190247 0.208929 0.054 Uiso 1 1 calc R U . . .
C61 C 0.3487(5) 1.0739(3) 0.1316(3) 0.0377(16) Uani 1 1 d . . . . .
H61A H 0.375553 1.047833 0.088238 0.056 Uiso 1 1 calc R U . . .
H61B H 0.365662 1.037501 0.170834 0.056 Uiso 1 1 calc R U . . .
H61C H 0.399416 1.111578 0.128753 0.056 Uiso 1 1 calc R U . . .
C62 C -0.2233(5) 1.0380(3) 0.1372(3) 0.0213(13) Uani 1 1 d . . . . .
C63 C -0.2597(5) 1.1045(3) 0.0842(3) 0.0309(15) Uani 1 1 d . . . . .
H63A H -0.245613 1.149826 0.099381 0.046 Uiso 1 1 calc R U . . .
H63B H -0.352709 1.112833 0.081229 0.046 Uiso 1 1 calc R U . . .
H63C H -0.203807 1.093033 0.038349 0.046 Uiso 1 1 calc R U . . .
C64 C -0.3106(5) 1.0593(3) 0.2082(3) 0.0296(14) Uani 1 1 d . . . . .
H64A H -0.292165 1.103787 0.222446 0.044 Uiso 1 1 calc R U . . .
H64B H -0.291784 1.017393 0.242763 0.044 Uiso 1 1 calc R U . . .
H64C H -0.403865 1.070306 0.204650 0.044 Uiso 1 1 calc R U . . .
C65 C -0.2532(5) 0.9691(3) 0.1141(3) 0.0339(15) Uani 1 1 d . . . . .
H65A H -0.347297 0.979961 0.112506 0.051 Uiso 1 1 calc R U . . .
H65B H -0.231262 0.926240 0.147363 0.051 Uiso 1 1 calc R U . . .
H65C H -0.200213 0.957063 0.067757 0.051 Uiso 1 1 calc R U . . .
C66 C 0.1270(6) 0.9334(3) 0.3594(3) 0.0257(14) Uani 1 1 d . . . . .
C67 C 0.0659(5) 0.8743(3) 0.3679(3) 0.0269(14) Uani 1 1 d . . . . .
H67 H 0.106122 0.823877 0.381105 0.032 Uiso 1 1 calc R U . . .
C68 C -0.0656(6) 0.8993(3) 0.3543(3) 0.0273(14) Uani 1 1 d . . . . .
C69 C -0.0817(5) 0.9769(3) 0.3353(3) 0.0268(14) Uani 1 1 d . . . . .
H69 H -0.159235 1.009836 0.323127 0.032 Uiso 1 1 calc R U . . .
C70 C 0.0333(6) 0.9978(3) 0.3372(3) 0.0276(14) Uani 1 1 d . . . . .
H70 H 0.047327 1.046704 0.325587 0.033 Uiso 1 1 calc R U . . .
C71 C 0.2506(6) 0.9354(3) 0.3854(3) 0.0278(14) Uani 1 1 d . . . . .
C72 C 0.3312(6) 0.9842(3) 0.3372(3) 0.054(2) Uani 1 1 d . . . . .
H72A H 0.277790 1.036043 0.334838 0.080 Uiso 1 1 calc R U . . .
H72B H 0.357422 0.965125 0.290456 0.080 Uiso 1 1 calc R U . . .
H72C H 0.410438 0.982707 0.355088 0.080 Uiso 1 1 calc R U . . .
C73 C 0.2032(6) 0.9680(3) 0.4572(3) 0.0519(19) Uani 1 1 d . . . . .
H73A H 0.154687 0.935472 0.489034 0.078 Uiso 1 1 calc R U . . .
H73B H 0.144831 1.018400 0.452975 0.078 Uiso 1 1 calc R U . . .
H73C H 0.279546 0.971139 0.475509 0.078 Uiso 1 1 calc R U . . .
C74 C 0.3406(6) 0.8558(3) 0.3941(3) 0.0411(17) Uani 1 1 d . . . . .
H74A H 0.373140 0.834146 0.348539 0.062 Uiso 1 1 calc R U . . .
H74B H 0.289979 0.823971 0.425519 0.062 Uiso 1 1 calc R U . . .
H74C H 0.415618 0.858753 0.413635 0.062 Uiso 1 1 calc R U . . .
C75 C -0.1737(6) 0.8571(3) 0.3706(3) 0.0254(14) Uani 1 1 d . . . . .
C76 C -0.2817(6) 0.8947(3) 0.4300(3) 0.054(2) Uani 1 1 d . . . . .
H76A H -0.322560 0.946107 0.414222 0.081 Uiso 1 1 calc R U . . .
H76B H -0.242407 0.896092 0.470134 0.081 Uiso 1 1 calc R U . . .
H76C H -0.349189 0.865984 0.443431 0.081 Uiso 1 1 calc R U . . .
C77 C -0.1207(6) 0.7749(3) 0.3949(3) 0.0476(19) Uani 1 1 d . . . . .
H77A H -0.081643 0.773040 0.435864 0.071 Uiso 1 1 calc R U . . .
H77B H -0.053190 0.749294 0.357371 0.071 Uiso 1 1 calc R U . . .
H77C H -0.193385 0.749860 0.407060 0.071 Uiso 1 1 calc R U . . .
C78 C -0.2337(8) 0.8588(3) 0.3071(3) 0.067(2) Uani 1 1 d . . . . .
H78A H -0.163650 0.838744 0.267987 0.100 Uiso 1 1 calc R U . . .
H78B H -0.277908 0.910671 0.294665 0.100 Uiso 1 1 calc R U . . .
H78C H -0.298113 0.828003 0.317784 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 C1 2.917(5) . ?
La1 C2 2.961(5) . ?
La1 C3 2.945(5) . ?
La1 C4 2.815(5) . ?
La1 C5 2.793(5) . ?
La1 C14 2.879(5) . ?
La1 C15 2.775(5) . ?
La1 C16 2.846(5) . ?
La1 C18 2.952(5) . ?
La1 C27 2.833(5) . ?
La1 C28 2.810(5) . ?
La1 C29 2.941(5) . ?
C1 C2 1.411(7) . ?
C1 C5 1.423(7) . ?
C1 C6 1.533(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(7) . ?
C3 C4 1.424(7) . ?
C3 C10 1.515(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.482(10) . ?
C6 C7A 1.608(12) . ?
C6 C8 1.541(10) . ?
C6 C8A 1.447(13) . ?
C6 C9 1.622(9) . ?
C6 C9A 1.488(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 C11 1.543(7) . ?
C10 C12 1.532(7) . ?
C10 C13 1.554(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.437(7) . ?
C14 C18 1.388(7) . ?
C14 C23 1.507(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.424(7) . ?
C17 C18 1.418(7) . ?
C17 C19 1.516(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.554(7) . ?
C19 C21 1.541(8) . ?
C19 C22 1.530(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.533(7) . ?
C23 C25 1.542(7) . ?
C23 C26 1.525(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.399(7) . ?
C27 C31 1.429(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.416(7) . ?
C29 C30 1.421(7) . ?
C29 C36 1.519(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(7) . ?
C31 C32 1.545(8) . ?
C32 C33 1.497(8) . ?
C32 C34 1.516(8) . ?
C32 C35 1.554(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.545(7) . ?
C36 C38 1.544(7) . ?
C36 C39 1.542(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
La2 C41 2.820(4) . ?
La2 C42 2.803(5) . ?
La2 C43 2.951(5) . ?
La2 C53 2.934(5) . ?
La2 C55 2.927(5) . ?
La2 C56 2.804(5) . ?
La2 C57 2.809(5) . ?
La2 C66 2.956(5) . ?
La2 C67 2.949(5) . ?
La2 C68 2.902(5) . ?
La2 C69 2.798(5) . ?
La2 C70 2.814(5) . ?
C40 C41 1.410(7) . ?
C40 C44 1.406(7) . ?
C40 C49 1.536(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.422(7) . ?
C43 C44 1.400(7) . ?
C43 C45 1.525(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.524(7) . ?
C45 C47 1.548(7) . ?
C45 C48 1.560(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.519(8) . ?
C49 C51 1.528(7) . ?
C49 C52 1.550(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.420(7) . ?
C53 C57 1.418(6) . ?
C53 C58 1.517(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.421(7) . ?
C55 C56 1.421(7) . ?
C55 C62 1.525(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.396(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.546(7) . ?
C58 C60 1.548(7) . ?
C58 C61 1.545(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.542(6) . ?
C62 C64 1.532(7) . ?
C62 C65 1.532(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.392(7) . ?
C66 C70 1.433(7) . ?
C66 C71 1.530(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.434(7) . ?
C68 C69 1.415(7) . ?
C68 C75 1.518(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.392(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.522(8) . ?
C71 C73 1.532(7) . ?
C71 C74 1.544(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.537(7) . ?
C75 C77 1.535(7) . ?
C75 C78 1.520(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 La1 C2 27.77(14) . . ?
C1 La1 C3 46.65(15) . . ?
C1 La1 C18 131.86(14) . . ?
C1 La1 C29 105.30(15) . . ?
C3 La1 C2 27.91(13) . . ?
C3 La1 C18 130.11(15) . . ?
C4 La1 C1 46.96(15) . . ?
C4 La1 C2 46.14(14) . . ?
C4 La1 C3 28.52(13) . . ?
C4 La1 C14 130.40(16) . . ?
C4 La1 C16 123.41(14) . . ?
C4 La1 C18 157.67(15) . . ?
C4 La1 C27 111.40(16) . . ?
C4 La1 C29 97.84(15) . . ?
C5 La1 C1 28.76(13) . . ?
C5 La1 C2 46.39(14) . . ?
C5 La1 C3 47.19(15) . . ?
C5 La1 C4 28.75(14) . . ?
C5 La1 C14 148.83(14) . . ?
C5 La1 C16 115.04(15) . . ?
C5 La1 C18 160.12(15) . . ?
C5 La1 C27 119.31(16) . . ?
C5 La1 C28 114.06(15) . . ?
C5 La1 C29 85.73(15) . . ?
C14 La1 C1 125.26(14) . . ?
C14 La1 C2 102.75(15) . . ?
C14 La1 C3 104.46(15) . . ?
C14 La1 C18 27.50(14) . . ?
C14 La1 C29 125.44(15) . . ?
C15 La1 C1 95.94(15) . . ?
C15 La1 C2 75.50(14) . . ?
C15 La1 C3 85.32(15) . . ?
C15 La1 C4 113.84(15) . . ?
C15 La1 C5 121.62(14) . . ?
C15 La1 C14 29.38(14) . . ?
C15 La1 C16 28.91(15) . . ?
C15 La1 C18 45.95(14) . . ?
C15 La1 C27 117.06(16) . . ?
C15 La1 C28 122.48(16) . . ?
C15 La1 C29 148.29(15) . . ?
C16 La1 C1 86.31(15) . . ?
C16 La1 C2 77.41(14) . . ?
C16 La1 C3 98.34(15) . . ?
C16 La1 C14 47.72(15) . . ?
C16 La1 C18 45.77(14) . . ?
C16 La1 C29 128.46(16) . . ?
C18 La1 C2 119.94(14) . . ?
C27 La1 C1 146.92(16) . . ?
C27 La1 C2 156.46(16) . . ?
C27 La1 C3 129.20(16) . . ?
C27 La1 C14 87.68(16) . . ?
C27 La1 C16 123.64(16) . . ?
C27 La1 C18 78.38(16) . . ?
C27 La1 C29 46.60(16) . . ?
C28 La1 C1 132.04(15) . . ?
C28 La1 C2 159.32(15) . . ?
C28 La1 C3 148.73(16) . . ?
C28 La1 C4 121.87(16) . . ?
C28 La1 C14 97.10(16) . . ?
C28 La1 C16 112.93(16) . . ?
C28 La1 C18 76.60(16) . . ?
C28 La1 C27 28.70(15) . . ?
C28 La1 C29 28.40(14) . . ?
C29 La1 C2 131.24(15) . . ?
C29 La1 C3 126.35(15) . . ?
C29 La1 C18 103.01(15) . . ?
C2 C1 La1 77.8(3) . . ?
C2 C1 C5 106.5(5) . . ?
C2 C1 C6 126.5(5) . . ?
C5 C1 La1 70.8(3) . . ?
C5 C1 C6 125.9(5) . . ?
C6 C1 La1 125.9(3) . . ?
La1 C2 H2 116.9 . . ?
C1 C2 La1 74.4(3) . . ?
C1 C2 H2 125.1 . . ?
C1 C2 C3 109.9(5) . . ?
C3 C2 La1 75.4(3) . . ?
C3 C2 H2 125.1 . . ?
C2 C3 La1 76.7(3) . . ?
C2 C3 C4 105.5(5) . . ?
C2 C3 C10 125.6(5) . . ?
C4 C3 La1 70.7(3) . . ?
C4 C3 C10 126.0(5) . . ?
C10 C3 La1 132.6(3) . . ?
La1 C4 H4 111.5 . . ?
C3 C4 La1 80.8(3) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 La1 74.7(3) . . ?
C5 C4 C3 109.5(5) . . ?
C5 C4 H4 125.2 . . ?
La1 C5 H5 110.0 . . ?
C1 C5 La1 80.4(3) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 La1 76.5(3) . . ?
C4 C5 C1 108.5(5) . . ?
C4 C5 H5 125.7 . . ?
C1 C6 C7A 101.4(7) . . ?
C1 C6 C8 114.0(6) . . ?
C1 C6 C9 102.8(5) . . ?
C7 C6 C1 118.2(6) . . ?
C7 C6 C8 111.1(7) . . ?
C7 C6 C9 105.3(7) . . ?
C8 C6 C9 103.4(6) . . ?
C8A C6 C1 112.0(8) . . ?
C8A C6 C7A 106.4(10) . . ?
C8A C6 C9A 118.8(10) . . ?
C9A C6 C1 110.7(7) . . ?
C9A C6 C7A 105.7(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
C6 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C8A H8AA 109.5 . . ?
C6 C8A H8AB 109.5 . . ?
C6 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C9A H9AA 109.5 . . ?
C6 C9A H9AB 109.5 . . ?
C6 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C3 C10 C11 111.9(4) . . ?
C3 C10 C12 112.6(4) . . ?
C3 C10 C13 106.4(5) . . ?
C11 C10 C13 107.6(4) . . ?
C12 C10 C11 109.9(5) . . ?
C12 C10 C13 108.2(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 La1 71.3(3) . . ?
C15 C14 C23 126.6(5) . . ?
C18 C14 La1 79.2(3) . . ?
C18 C14 C15 105.0(5) . . ?
C18 C14 C23 127.9(5) . . ?
C23 C14 La1 120.7(4) . . ?
La1 C15 H15 109.5 . . ?
C14 C15 La1 79.3(3) . . ?
C14 C15 H15 125.4 . . ?
C16 C15 La1 78.3(3) . . ?
C16 C15 C14 109.2(5) . . ?
C16 C15 H15 125.4 . . ?
La1 C16 H16 112.5 . . ?
C15 C16 La1 72.8(3) . . ?
C15 C16 H16 125.7 . . ?
C15 C16 C17 108.5(5) . . ?
C17 C16 La1 81.3(3) . . ?
C17 C16 H16 125.7 . . ?
C16 C17 La1 70.5(3) . . ?
C16 C17 C19 124.5(5) . . ?
C18 C17 La1 75.0(3) . . ?
C18 C17 C16 105.2(5) . . ?
C18 C17 C19 127.4(5) . . ?
C19 C17 La1 133.9(4) . . ?
La1 C18 H18 116.9 . . ?
C14 C18 La1 73.3(3) . . ?
C14 C18 C17 112.2(5) . . ?
C14 C18 H18 123.9 . . ?
C17 C18 La1 77.4(3) . . ?
C17 C18 H18 123.9 . . ?
C17 C19 C20 111.1(5) . . ?
C17 C19 C21 112.7(5) . . ?
C17 C19 C22 108.5(5) . . ?
C21 C19 C20 107.4(5) . . ?
C22 C19 C20 107.6(5) . . ?
C22 C19 C21 109.4(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 C24 109.6(5) . . ?
C14 C23 C25 111.5(5) . . ?
C14 C23 C26 110.4(5) . . ?
C24 C23 C25 108.7(5) . . ?
C26 C23 C24 108.5(6) . . ?
C26 C23 C25 108.0(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
La1 C27 H27 110.0 . . ?
C28 C27 La1 74.7(3) . . ?
C28 C27 H27 125.8 . . ?
C28 C27 C31 108.4(5) . . ?
C31 C27 La1 82.1(3) . . ?
C31 C27 H27 125.8 . . ?
La1 C28 H28 109.5 . . ?
C27 C28 La1 76.6(3) . . ?
C27 C28 H28 125.7 . . ?
C27 C28 C29 108.6(5) . . ?
C29 C28 La1 81.0(3) . . ?
C29 C28 H28 125.7 . . ?
C28 C29 La1 70.6(3) . . ?
C28 C29 C30 106.3(5) . . ?
C28 C29 C36 126.5(5) . . ?
C30 C29 La1 78.4(3) . . ?
C30 C29 C36 124.6(5) . . ?
C36 C29 La1 130.6(4) . . ?
La1 C30 H30 116.5 . . ?
C29 C30 La1 73.9(3) . . ?
C29 C30 H30 125.1 . . ?
C31 C30 La1 76.4(3) . . ?
C31 C30 C29 109.9(5) . . ?
C31 C30 H30 125.1 . . ?
C27 C31 La1 69.7(3) . . ?
C27 C31 C32 126.1(5) . . ?
C30 C31 La1 76.8(3) . . ?
C30 C31 C27 106.8(6) . . ?
C30 C31 C32 124.5(6) . . ?
C32 C31 La1 133.2(4) . . ?
C31 C32 C35 105.6(5) . . ?
C33 C32 C31 113.6(5) . . ?
C33 C32 C34 109.7(6) . . ?
C33 C32 C35 107.7(5) . . ?
C34 C32 C31 112.5(5) . . ?
C34 C32 C35 107.4(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 C37 112.0(5) . . ?
C29 C36 C38 107.2(5) . . ?
C29 C36 C39 112.4(5) . . ?
C37 C36 C38 107.7(5) . . ?
C39 C36 C37 109.1(5) . . ?
C39 C36 C38 108.3(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 La2 C43 46.81(15) . . ?
C41 La2 C53 148.54(15) . . ?
C41 La2 C55 130.55(15) . . ?
C41 La2 C66 97.92(15) . . ?
C41 La2 C67 77.48(15) . . ?
C41 La2 C68 86.00(15) . . ?
C42 La2 C41 28.74(14) . . ?
C42 La2 C43 28.46(13) . . ?
C42 La2 C53 131.70(15) . . ?
C42 La2 C55 148.64(15) . . ?
C42 La2 C56 121.55(14) . . ?
C42 La2 C57 113.93(15) . . ?
C42 La2 C66 85.97(14) . . ?
C42 La2 C67 76.41(15) . . ?
C42 La2 C68 96.74(15) . . ?
C42 La2 C70 114.59(15) . . ?
C43 La2 C66 105.30(15) . . ?
C53 La2 C43 105.46(15) . . ?
C53 La2 C66 105.12(14) . . ?
C53 La2 C67 130.36(14) . . ?
C55 La2 C43 125.21(14) . . ?
C55 La2 C53 46.48(14) . . ?
C55 La2 C66 125.38(14) . . ?
C55 La2 C67 131.36(15) . . ?
C56 La2 C41 112.98(15) . . ?
C56 La2 C43 96.60(14) . . ?
C56 La2 C53 46.99(15) . . ?
C56 La2 C55 28.62(13) . . ?
C56 La2 C57 28.79(14) . . ?
C56 La2 C66 149.10(14) . . ?
C56 La2 C67 159.44(15) . . ?
C56 La2 C68 131.70(15) . . ?
C56 La2 C70 122.05(14) . . ?
C57 La2 C41 121.30(15) . . ?
C57 La2 C43 85.48(14) . . ?
C57 La2 C53 28.49(13) . . ?
C57 La2 C55 46.99(14) . . ?
C57 La2 C66 131.03(15) . . ?
C57 La2 C67 157.98(15) . . ?
C57 La2 C68 149.32(14) . . ?
C57 La2 C70 113.76(15) . . ?
C67 La2 C43 103.07(15) . . ?
C67 La2 C66 27.27(14) . . ?
C68 La2 C43 125.20(14) . . ?
C68 La2 C53 125.43(14) . . ?
C68 La2 C55 105.59(15) . . ?
C68 La2 C66 46.97(16) . . ?
C68 La2 C67 28.36(14) . . ?
C69 La2 C41 114.67(15) . . ?
C69 La2 C42 122.17(15) . . ?
C69 La2 C43 149.02(15) . . ?
C69 La2 C53 96.75(15) . . ?
C69 La2 C55 85.76(15) . . ?
C69 La2 C56 114.38(15) . . ?
C69 La2 C57 122.12(14) . . ?
C69 La2 C66 46.99(15) . . ?
C69 La2 C67 46.08(14) . . ?
C69 La2 C68 28.68(13) . . ?
C69 La2 C70 28.72(15) . . ?
C70 La2 C41 123.18(15) . . ?
C70 La2 C43 131.48(16) . . ?
C70 La2 C53 85.27(15) . . ?
C70 La2 C55 96.76(14) . . ?
C70 La2 C66 28.62(13) . . ?
C70 La2 C67 45.82(14) . . ?
C70 La2 C68 47.34(16) . . ?
C41 C40 La2 69.5(3) . . ?
C41 C40 C49 125.3(5) . . ?
C44 C40 La2 77.7(3) . . ?
C44 C40 C41 106.5(5) . . ?
C44 C40 C49 125.1(5) . . ?
C49 C40 La2 133.4(3) . . ?
La2 C41 H41 109.4 . . ?
C40 C41 La2 82.6(3) . . ?
C40 C41 H41 125.9 . . ?
C42 C41 La2 75.0(3) . . ?
C42 C41 C40 108.3(5) . . ?
C42 C41 H41 125.9 . . ?
La2 C42 H42 109.3 . . ?
C41 C42 La2 76.3(3) . . ?
C41 C42 H42 125.4 . . ?
C41 C42 C43 109.1(5) . . ?
C43 C42 La2 81.6(3) . . ?
C43 C42 H42 125.4 . . ?
C42 C43 La2 70.0(3) . . ?
C42 C43 C45 127.2(5) . . ?
C44 C43 La2 79.0(3) . . ?
C44 C43 C42 105.6(5) . . ?
C44 C43 C45 124.8(5) . . ?
C45 C43 La2 129.6(3) . . ?
La2 C44 H44 117.8 . . ?
C40 C44 La2 75.2(3) . . ?
C40 C44 H44 124.8 . . ?
C43 C44 La2 73.9(3) . . ?
C43 C44 C40 110.4(5) . . ?
C43 C44 H44 124.8 . . ?
C43 C45 C47 111.7(5) . . ?
C43 C45 C48 106.4(4) . . ?
C46 C45 C43 112.5(4) . . ?
C46 C45 C47 109.8(5) . . ?
C46 C45 C48 107.6(5) . . ?
C47 C45 C48 108.6(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C49 C52 106.3(5) . . ?
C50 C49 C40 113.9(5) . . ?
C50 C49 C51 108.6(5) . . ?
C50 C49 C52 107.8(5) . . ?
C51 C49 C40 112.6(5) . . ?
C51 C49 C52 107.4(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 La2 77.5(3) . . ?
C54 C53 C58 124.8(4) . . ?
C57 C53 La2 70.8(3) . . ?
C57 C53 C54 106.6(5) . . ?
C57 C53 C58 125.7(5) . . ?
C58 C53 La2 131.9(3) . . ?
La2 C54 H54 117.3 . . ?
C53 C54 La2 74.7(3) . . ?
C53 C54 H54 125.5 . . ?
C53 C54 C55 109.0(4) . . ?
C55 C54 La2 74.4(3) . . ?
C55 C54 H54 125.5 . . ?
C54 C55 La2 77.7(3) . . ?
C54 C55 C56 106.6(5) . . ?
C54 C55 C62 125.0(4) . . ?
C56 C55 La2 70.9(3) . . ?
C56 C55 C62 125.9(5) . . ?
C62 C55 La2 130.5(3) . . ?
La2 C56 H56 110.7 . . ?
C55 C56 La2 80.5(3) . . ?
C55 C56 H56 125.6 . . ?
C57 C56 La2 75.8(3) . . ?
C57 C56 C55 108.7(5) . . ?
C57 C56 H56 125.6 . . ?
La2 C57 H57 110.9 . . ?
C53 C57 La2 80.7(3) . . ?
C53 C57 H57 125.5 . . ?
C56 C57 La2 75.4(3) . . ?
C56 C57 C53 109.0(5) . . ?
C56 C57 H57 125.5 . . ?
C53 C58 C59 106.9(4) . . ?
C53 C58 C60 112.5(5) . . ?
C53 C58 C61 112.6(4) . . ?
C59 C58 C60 107.9(4) . . ?
C61 C58 C59 108.1(5) . . ?
C61 C58 C60 108.6(5) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C62 C63 106.9(4) . . ?
C55 C62 C64 112.5(4) . . ?
C55 C62 C65 111.9(4) . . ?
C64 C62 C63 107.5(4) . . ?
C65 C62 C63 108.2(4) . . ?
C65 C62 C64 109.7(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 La2 76.1(3) . . ?
C67 C66 C70 105.4(5) . . ?
C67 C66 C71 127.6(5) . . ?
C70 C66 La2 70.2(3) . . ?
C70 C66 C71 125.4(5) . . ?
C71 C66 La2 129.6(4) . . ?
La2 C67 H67 116.7 . . ?
C66 C67 La2 76.7(3) . . ?
C66 C67 H67 124.3 . . ?
C66 C67 C68 111.4(5) . . ?
C68 C67 La2 74.0(3) . . ?
C68 C67 H67 124.3 . . ?
C67 C68 La2 77.6(3) . . ?
C67 C68 C75 128.0(5) . . ?
C69 C68 La2 71.6(3) . . ?
C69 C68 C67 104.5(5) . . ?
C69 C68 C75 126.4(5) . . ?
C75 C68 La2 124.5(4) . . ?
La2 C69 H69 111.2 . . ?
C68 C69 La2 79.7(3) . . ?
C68 C69 H69 125.1 . . ?
C70 C69 La2 76.3(3) . . ?
C70 C69 C68 109.8(5) . . ?
C70 C69 H69 125.1 . . ?
La2 C70 H70 110.7 . . ?
C66 C70 La2 81.2(3) . . ?
C66 C70 H70 125.5 . . ?
C69 C70 La2 75.0(3) . . ?
C69 C70 C66 108.9(5) . . ?
C69 C70 H70 125.5 . . ?
C66 C71 C73 106.8(5) . . ?
C66 C71 C74 111.6(5) . . ?
C72 C71 C66 112.3(5) . . ?
C72 C71 C73 109.3(5) . . ?
C72 C71 C74 108.7(5) . . ?
C73 C71 C74 108.2(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C68 C75 C76 108.5(4) . . ?
C68 C75 C77 111.4(5) . . ?
C68 C75 C78 111.0(5) . . ?
C77 C75 C76 107.9(5) . . ?
C78 C75 C76 109.3(5) . . ?
C78 C75 C77 108.6(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 C1 C2 C3 -67.7(4) . . . . ?
La1 C1 C5 C4 72.2(4) . . . . ?
La1 C1 C6 C7 65.1(8) . . . . ?
La1 C1 C6 C7A 7.8(8) . . . . ?
La1 C1 C6 C8 -68.3(7) . . . . ?
La1 C1 C6 C8A -105.4(9) . . . . ?
La1 C1 C6 C9 -179.5(5) . . . . ?
La1 C1 C6 C9A 119.6(8) . . . . ?
La1 C2 C3 C4 -65.3(3) . . . . ?
La1 C2 C3 C10 133.3(5) . . . . ?
La1 C3 C4 C5 -70.1(4) . . . . ?
La1 C3 C10 C11 -61.5(6) . . . . ?
La1 C3 C10 C12 62.9(6) . . . . ?
La1 C3 C10 C13 -178.7(3) . . . . ?
La1 C4 C5 C1 -74.9(4) . . . . ?
La1 C14 C15 C16 -73.6(4) . . . . ?
La1 C14 C18 C17 68.4(4) . . . . ?
La1 C14 C23 C24 -137.3(4) . . . . ?
La1 C14 C23 C25 102.3(5) . . . . ?
La1 C14 C23 C26 -17.8(6) . . . . ?
La1 C15 C16 C17 -74.3(4) . . . . ?
La1 C16 C17 C18 -67.6(4) . . . . ?
La1 C16 C17 C19 130.5(6) . . . . ?
La1 C17 C18 C14 -65.9(4) . . . . ?
La1 C17 C19 C20 -74.3(7) . . . . ?
La1 C17 C19 C21 46.3(7) . . . . ?
La1 C17 C19 C22 167.5(4) . . . . ?
La1 C27 C28 C29 -75.5(4) . . . . ?
La1 C27 C31 C30 68.5(4) . . . . ?
La1 C27 C31 C32 -129.2(5) . . . . ?
La1 C28 C29 C30 -71.0(4) . . . . ?
La1 C28 C29 C36 126.7(5) . . . . ?
La1 C29 C30 C31 -68.6(4) . . . . ?
La1 C29 C36 C37 -62.8(7) . . . . ?
La1 C29 C36 C38 179.3(4) . . . . ?
La1 C29 C36 C39 60.4(6) . . . . ?
La1 C30 C31 C27 -63.7(4) . . . . ?
La1 C30 C31 C32 133.7(5) . . . . ?
La1 C31 C32 C33 -56.9(7) . . . . ?
La1 C31 C32 C34 68.4(7) . . . . ?
La1 C31 C32 C35 -174.7(4) . . . . ?
C1 C2 C3 La1 67.1(4) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C1 C2 C3 C10 -159.6(5) . . . . ?
C2 C1 C5 La1 -70.4(4) . . . . ?
C2 C1 C5 C4 1.8(6) . . . . ?
C2 C1 C6 C7 167.3(7) . . . . ?
C2 C1 C6 C7A 109.9(8) . . . . ?
C2 C1 C6 C8 33.9(9) . . . . ?
C2 C1 C6 C8A -3.2(11) . . . . ?
C2 C1 C6 C9 -77.3(7) . . . . ?
C2 C1 C6 C9A -138.2(8) . . . . ?
C2 C3 C4 La1 69.5(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C2 C3 C10 C11 -167.3(5) . . . . ?
C2 C3 C10 C12 -42.9(7) . . . . ?
C2 C3 C10 C13 75.5(6) . . . . ?
C3 C4 C5 La1 74.2(4) . . . . ?
C3 C4 C5 C1 -0.7(6) . . . . ?
C4 C3 C10 C11 35.0(7) . . . . ?
C4 C3 C10 C12 159.4(5) . . . . ?
C4 C3 C10 C13 -82.3(6) . . . . ?
C5 C1 C2 La1 65.5(3) . . . . ?
C5 C1 C2 C3 -2.3(6) . . . . ?
C5 C1 C6 C7 -26.2(9) . . . . ?
C5 C1 C6 C7A -83.5(8) . . . . ?
C5 C1 C6 C8 -159.6(6) . . . . ?
C5 C1 C6 C8A 163.3(9) . . . . ?
C5 C1 C6 C9 89.2(7) . . . . ?
C5 C1 C6 C9A 28.3(10) . . . . ?
C6 C1 C2 La1 -125.9(5) . . . . ?
C6 C1 C2 C3 166.4(5) . . . . ?
C6 C1 C5 La1 120.9(5) . . . . ?
C6 C1 C5 C4 -166.9(5) . . . . ?
C10 C3 C4 La1 -129.2(5) . . . . ?
C10 C3 C4 C5 160.7(5) . . . . ?
C14 C15 C16 La1 74.2(4) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C15 C14 C18 La1 -67.1(4) . . . . ?
C15 C14 C18 C17 1.3(6) . . . . ?
C15 C14 C23 C24 -48.7(8) . . . . ?
C15 C14 C23 C25 -169.0(5) . . . . ?
C15 C14 C23 C26 70.9(7) . . . . ?
C15 C16 C17 La1 68.4(4) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C15 C16 C17 C19 -161.1(5) . . . . ?
C16 C17 C18 La1 64.5(4) . . . . ?
C16 C17 C18 C14 -1.4(6) . . . . ?
C16 C17 C19 C20 -170.0(5) . . . . ?
C16 C17 C19 C21 -49.5(8) . . . . ?
C16 C17 C19 C22 71.8(7) . . . . ?
C18 C14 C15 La1 72.8(4) . . . . ?
C18 C14 C15 C16 -0.8(6) . . . . ?
C18 C14 C23 C24 122.0(6) . . . . ?
C18 C14 C23 C25 1.6(8) . . . . ?
C18 C14 C23 C26 -118.5(6) . . . . ?
C18 C17 C19 C20 32.2(9) . . . . ?
C18 C17 C19 C21 152.7(6) . . . . ?
C18 C17 C19 C22 -86.0(7) . . . . ?
C19 C17 C18 La1 -134.3(6) . . . . ?
C19 C17 C18 C14 159.8(5) . . . . ?
C23 C14 C15 La1 -114.8(6) . . . . ?
C23 C14 C15 C16 171.6(5) . . . . ?
C23 C14 C18 La1 120.7(6) . . . . ?
C23 C14 C18 C17 -170.9(5) . . . . ?
C27 C28 C29 La1 72.4(4) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
C27 C28 C29 C36 -160.9(5) . . . . ?
C27 C31 C32 C33 38.5(8) . . . . ?
C27 C31 C32 C34 163.9(6) . . . . ?
C27 C31 C32 C35 -79.3(7) . . . . ?
C28 C27 C31 La1 -71.0(4) . . . . ?
C28 C27 C31 C30 -2.4(6) . . . . ?
C28 C27 C31 C32 159.8(5) . . . . ?
C28 C29 C30 La1 65.6(3) . . . . ?
C28 C29 C30 C31 -3.0(6) . . . . ?
C28 C29 C36 C37 -158.0(5) . . . . ?
C28 C29 C36 C38 84.1(7) . . . . ?
C28 C29 C36 C39 -34.8(8) . . . . ?
C29 C30 C31 La1 67.0(4) . . . . ?
C29 C30 C31 C27 3.4(6) . . . . ?
C29 C30 C31 C32 -159.2(5) . . . . ?
C30 C29 C36 C37 42.8(7) . . . . ?
C30 C29 C36 C38 -75.0(6) . . . . ?
C30 C29 C36 C39 166.0(5) . . . . ?
C30 C31 C32 C33 -162.2(5) . . . . ?
C30 C31 C32 C34 -36.9(8) . . . . ?
C30 C31 C32 C35 79.9(7) . . . . ?
C31 C27 C28 La1 76.1(4) . . . . ?
C31 C27 C28 C29 0.6(6) . . . . ?
C36 C29 C30 La1 -131.7(5) . . . . ?
C36 C29 C30 C31 159.7(5) . . . . ?
La2 C40 C41 C42 -71.4(3) . . . . ?
La2 C40 C44 C43 66.1(4) . . . . ?
La2 C40 C49 C50 -57.7(7) . . . . ?
La2 C40 C49 C51 66.4(7) . . . . ?
La2 C40 C49 C52 -176.2(4) . . . . ?
La2 C41 C42 C43 -75.9(3) . . . . ?
La2 C42 C43 C44 -71.8(3) . . . . ?
La2 C42 C43 C45 125.1(5) . . . . ?
La2 C43 C44 C40 -67.0(4) . . . . ?
La2 C43 C45 C46 -66.2(6) . . . . ?
La2 C43 C45 C47 57.8(6) . . . . ?
La2 C43 C45 C48 176.3(3) . . . . ?
La2 C53 C54 C55 -67.1(3) . . . . ?
La2 C53 C57 C56 71.0(4) . . . . ?
La2 C53 C58 C59 172.6(3) . . . . ?
La2 C53 C58 C60 -69.1(6) . . . . ?
La2 C53 C58 C61 54.1(6) . . . . ?
La2 C54 C55 C56 -65.5(3) . . . . ?
La2 C54 C55 C62 131.2(5) . . . . ?
La2 C55 C56 C57 -71.4(4) . . . . ?
La2 C55 C62 C63 179.8(3) . . . . ?
La2 C55 C62 C64 62.1(6) . . . . ?
La2 C55 C62 C65 -61.9(6) . . . . ?
La2 C56 C57 C53 -74.5(4) . . . . ?
La2 C66 C67 C68 -66.6(4) . . . . ?
La2 C66 C70 C69 70.7(4) . . . . ?
La2 C66 C71 C72 44.0(6) . . . . ?
La2 C66 C71 C73 163.8(4) . . . . ?
La2 C66 C71 C74 -78.2(6) . . . . ?
La2 C67 C68 C69 -67.0(4) . . . . ?
La2 C67 C68 C75 124.4(6) . . . . ?
La2 C68 C69 C70 -71.3(4) . . . . ?
La2 C68 C75 C76 -148.4(4) . . . . ?
La2 C68 C75 C77 92.9(5) . . . . ?
La2 C68 C75 C78 -28.3(6) . . . . ?
La2 C69 C70 C66 -75.0(4) . . . . ?
C40 C41 C42 La2 76.7(3) . . . . ?
C40 C41 C42 C43 0.8(6) . . . . ?
C41 C40 C44 La2 -64.0(3) . . . . ?
C41 C40 C44 C43 2.1(6) . . . . ?
C41 C40 C49 C50 36.9(7) . . . . ?
C41 C40 C49 C51 161.0(5) . . . . ?
C41 C40 C49 C52 -81.6(6) . . . . ?
C41 C42 C43 La2 72.2(3) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C41 C42 C43 C45 -162.7(5) . . . . ?
C42 C43 C44 La2 65.4(3) . . . . ?
C42 C43 C44 C40 -1.6(6) . . . . ?
C42 C43 C45 C46 -160.2(5) . . . . ?
C42 C43 C45 C47 -36.2(7) . . . . ?
C42 C43 C45 C48 82.2(6) . . . . ?
C44 C40 C41 La2 69.6(3) . . . . ?
C44 C40 C41 C42 -1.8(5) . . . . ?
C44 C40 C49 C50 -165.6(5) . . . . ?
C44 C40 C49 C51 -41.5(7) . . . . ?
C44 C40 C49 C52 75.9(6) . . . . ?
C44 C43 C45 C46 39.7(7) . . . . ?
C44 C43 C45 C47 163.7(5) . . . . ?
C44 C43 C45 C48 -77.9(6) . . . . ?
C45 C43 C44 La2 -131.0(5) . . . . ?
C45 C43 C44 C40 162.1(5) . . . . ?
C49 C40 C41 La2 -129.4(5) . . . . ?
C49 C40 C41 C42 159.2(5) . . . . ?
C49 C40 C44 La2 135.0(5) . . . . ?
C49 C40 C44 C43 -158.9(5) . . . . ?
C53 C54 C55 La2 67.3(3) . . . . ?
C53 C54 C55 C56 1.8(6) . . . . ?
C53 C54 C55 C62 -161.5(5) . . . . ?
C54 C53 C57 La2 -69.9(3) . . . . ?
C54 C53 C57 C56 1.1(6) . . . . ?
C54 C53 C58 C59 -81.7(6) . . . . ?
C54 C53 C58 C60 36.5(7) . . . . ?
C54 C53 C58 C61 159.7(5) . . . . ?
C54 C55 C56 La2 70.3(3) . . . . ?
C54 C55 C56 C57 -1.1(6) . . . . ?
C54 C55 C62 C63 74.9(6) . . . . ?
C54 C55 C62 C64 -42.9(7) . . . . ?
C54 C55 C62 C65 -166.8(5) . . . . ?
C55 C56 C57 La2 74.6(4) . . . . ?
C55 C56 C57 C53 0.0(6) . . . . ?
C56 C55 C62 C63 -85.2(6) . . . . ?
C56 C55 C62 C64 157.1(5) . . . . ?
C56 C55 C62 C65 33.1(7) . . . . ?
C57 C53 C54 La2 65.3(3) . . . . ?
C57 C53 C54 C55 -1.7(6) . . . . ?
C57 C53 C58 C59 76.8(6) . . . . ?
C57 C53 C58 C60 -165.0(5) . . . . ?
C57 C53 C58 C61 -41.8(7) . . . . ?
C58 C53 C54 La2 -132.8(5) . . . . ?
C58 C53 C54 C55 160.1(5) . . . . ?
C58 C53 C57 La2 128.4(5) . . . . ?
C58 C53 C57 C56 -160.6(5) . . . . ?
C62 C55 C56 La2 -126.7(5) . . . . ?
C62 C55 C56 C57 161.9(5) . . . . ?
C66 C67 C68 La2 68.3(4) . . . . ?
C66 C67 C68 C69 1.3(6) . . . . ?
C66 C67 C68 C75 -167.3(5) . . . . ?
C67 C66 C70 La2 -68.6(4) . . . . ?
C67 C66 C70 C69 2.1(6) . . . . ?
C67 C66 C71 C72 148.1(5) . . . . ?
C67 C66 C71 C73 -92.2(6) . . . . ?
C67 C66 C71 C74 25.8(8) . . . . ?
C67 C68 C69 La2 71.4(4) . . . . ?
C67 C68 C69 C70 0.1(6) . . . . ?
C67 C68 C75 C76 109.6(6) . . . . ?
C67 C68 C75 C77 -9.1(8) . . . . ?
C67 C68 C75 C78 -130.3(6) . . . . ?
C68 C69 C70 La2 73.6(4) . . . . ?
C68 C69 C70 C66 -1.4(6) . . . . ?
C69 C68 C75 C76 -56.7(7) . . . . ?
C69 C68 C75 C77 -175.3(5) . . . . ?
C69 C68 C75 C78 63.5(7) . . . . ?
C70 C66 C67 La2 64.5(3) . . . . ?
C70 C66 C67 C68 -2.1(6) . . . . ?
C70 C66 C71 C72 -48.7(8) . . . . ?
C70 C66 C71 C73 71.0(7) . . . . ?
C70 C66 C71 C74 -171.0(5) . . . . ?
C71 C66 C67 La2 -129.7(6) . . . . ?
C71 C66 C67 C68 163.7(5) . . . . ?
C71 C66 C70 La2 125.1(5) . . . . ?
C71 C66 C70 C69 -164.1(5) . . . . ?
C75 C68 C69 La2 -119.8(5) . . . . ?
C75 C68 C69 C70 168.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
